2-[4-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethan-1-amine

• ChemBase ID: 777261
• Molecular Formular: C21H22N4
• Molecular Mass: 330.42618
• Monoisotopic Mass: 330.18444672
• SMILES: n1c(ncc2c1CN(C2)Cc1ccc(cc1)CCN)c1ccccc1
• Canonical SMILES: NCCc1ccc(cc1)CN1Cc2c(C1)cnc(n2)c1ccccc1
• InChI: InChI=1S/C21H22N4/c22-11-10-16-6-8-17(9-7-16)13-25-14-19-12-23-21(24-20(19)15-25)18-4-2-1-3-5-18/h1-9,12H,10-11,13-15,22H2
• InChIKey: BQJFEZGXSMZQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethan-1-amine
• IUPAC Traditional name: 2-[4-({2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}methyl)phenyl]ethanamine
• Synonyms: (2-{4-[(2-phenyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)methyl]phenyl}ethyl)amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.49
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.21

JChem

• Molar Refractivity: 112.5495 cm^3
• Polarizability: 39.933594 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.50693125
• LogD (pH = 7.4): 1.0267074
• Log P: 3.3790061